Structure of PDB 5ruu Chain A Binding Site BS01

Receptor Information

>5ruu Chain A (length=167) Species: 2697049 (Severe acute respiratory syndrome coronavirus 2)

VNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGA
LNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNK
GEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVY
LAVFDKNLYDKLVSSFL

Ligand information

• Ligand ID: W6G
• InChI: InChI=1S/C8H7N3O2S2/c12-15(13,7-4-2-1-3-5-7)11-8-10-9-6-14-8/h1-6H,(H,10,11)
• InChIKey: CQVBWAMMROBBPU-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: c1ccc(cc1)S(=O)(=O)Nc2nncs2
  CACTVS 3.385: O=[S](=O)(Nc1scnn1)c2ccccc2
  ACDLabs 12.01: c1(ccccc1)S(Nc2scnn2)(=O)=O
• Formula: C8 H7 N3 O2 S2
• Name: N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
• ZINC: ZINC000000438614
• PDB chain: 5ruu Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5ruu Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
• Resolution: 1.01 Å
• Binding residue (original residue number in PDB): I23 G48 V49 F156
• Binding residue (residue number reindexed from 1): I21 G46 V47 F154
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 2.1.1.56: mRNA (guanine-N(7))-methyltransferase.
  2.1.1.57: methyltransferase cap1.
  2.7.7.48: RNA-directed RNA polymerase.
  2.7.7.50: mRNA guanylyltransferase.
  3.1.13.-
  3.4.19.12: ubiquitinyl hydrolase 1.
  3.4.22.-
  3.4.22.69: SARS coronavirus main proteinase.
  3.6.4.12: DNA helicase.
  3.6.4.13: RNA helicase.
  4.6.1.-

External links

• PDB: RCSB:5ruu, PDBe:5ruu, PDBj:5ruu
• PDBsum: 5ruu
• PubMed: 33853786
• UniProt: P0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)